CID 11480283

[30-[[(e,2s,3r)-3-hydroxy-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] (9z,12z)-octadeca-9,12-dienoate

Structural Information

Molecular Formula
C72H135NO10
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C72H135NO10/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-68(77)81-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-67(76)73-64(63-82-72-71(80)70(79)69(78)66(62-74)83-72)65(75)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,54,58,64-66,69-72,74-75,78-80H,3-10,12,14-16,18-30,32-53,55-57,59-63H2,1-2H3,(H,73,76)/b13-11-,31-17-,58-54+/t64-,65+,66+,69+,70-,71+,72+/m0/s1
InChIKey
OITKLRSUCZIANZ-GHZMSHNTSA-N
Compound name
[30-[[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1174.0085 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1175.0158 363.9
[M+Na]+ 1196.9977 362.2
[M-H]- 1173.0012 348.8
[M+NH4]+ 1192.0423 364.0
[M+K]+ 1212.9717 375.1
[M+H-H2O]+ 1157.0058 360.0
[M+HCOO]- 1219.0067 354.0
[M+CH3COO]- 1233.0224 357.1
[M+Na-2H]- 1194.9832 333.6
[M]+ 1174.0080 363.6
[M]- 1174.0090 363.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.